USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0691 (180deg=0) USER MOD Single : A 2 SER OG : rot 92:sc= 0.0609 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.559 K(o=-0.56,f=-1.9) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 1.11 (180deg=1.04) USER MOD Single : A 13 THR OG1 : rot 103:sc= 0.314 USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= -0.348 (180deg=-1.33!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.219 -26.185 -3.169 1.00 0.00 N ATOM 2 CA GLY A 1 11.004 -24.950 -2.948 1.00 0.00 C ATOM 3 C GLY A 1 10.177 -23.708 -3.187 1.00 0.00 C ATOM 4 O GLY A 1 8.945 -23.759 -3.141 1.00 0.00 O ATOM 0 H1 GLY A 1 10.293 -26.798 -2.332 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.222 -25.938 -3.330 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.590 -26.688 -4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.387 -24.941 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.868 -24.945 -3.613 1.00 0.00 H new ATOM 10 N SER A 2 10.847 -22.597 -3.461 1.00 0.00 N ATOM 11 CA SER A 2 10.176 -21.325 -3.682 1.00 0.00 C ATOM 12 C SER A 2 9.507 -21.277 -5.059 1.00 0.00 C ATOM 13 O SER A 2 9.993 -20.619 -5.981 1.00 0.00 O ATOM 14 CB SER A 2 11.184 -20.181 -3.536 1.00 0.00 C ATOM 15 OG SER A 2 12.326 -20.601 -2.801 1.00 0.00 O ATOM 0 H SER A 2 11.863 -22.552 -3.536 1.00 0.00 H new ATOM 0 HA SER A 2 9.392 -21.215 -2.933 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.490 -19.832 -4.522 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.712 -19.338 -3.032 1.00 0.00 H new ATOM 0 HG SER A 2 13.011 -20.930 -3.420 1.00 0.00 H new ATOM 21 N MET A 3 8.398 -21.993 -5.191 1.00 0.00 N ATOM 22 CA MET A 3 7.647 -22.025 -6.438 1.00 0.00 C ATOM 23 C MET A 3 6.183 -21.677 -6.193 1.00 0.00 C ATOM 24 O MET A 3 5.609 -20.847 -6.893 1.00 0.00 O ATOM 25 CB MET A 3 7.757 -23.406 -7.088 1.00 0.00 C ATOM 26 CG MET A 3 6.982 -23.533 -8.392 1.00 0.00 C ATOM 27 SD MET A 3 6.069 -25.083 -8.504 1.00 0.00 S ATOM 28 CE MET A 3 7.328 -26.157 -9.187 1.00 0.00 C ATOM 0 H MET A 3 7.997 -22.562 -4.445 1.00 0.00 H new ATOM 0 HA MET A 3 8.072 -21.282 -7.113 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.808 -23.626 -7.277 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.396 -24.158 -6.386 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.287 -22.698 -8.480 1.00 0.00 H new ATOM 0 HG3 MET A 3 7.674 -23.461 -9.231 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.920 -27.159 -9.318 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.653 -25.769 -10.152 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.179 -26.198 -8.507 1.00 0.00 H new ATOM 38 N ASN A 4 5.586 -22.308 -5.190 1.00 0.00 N ATOM 39 CA ASN A 4 4.177 -22.081 -4.876 1.00 0.00 C ATOM 40 C ASN A 4 3.985 -20.747 -4.161 1.00 0.00 C ATOM 41 O ASN A 4 4.958 -20.099 -3.776 1.00 0.00 O ATOM 42 CB ASN A 4 3.620 -23.214 -4.010 1.00 0.00 C ATOM 43 CG ASN A 4 4.633 -23.756 -3.024 1.00 0.00 C ATOM 44 OD1 ASN A 4 4.817 -23.205 -1.941 1.00 0.00 O ATOM 45 ND2 ASN A 4 5.295 -24.841 -3.394 1.00 0.00 N ATOM 0 H ASN A 4 6.052 -22.980 -4.580 1.00 0.00 H new ATOM 0 HA ASN A 4 3.631 -22.057 -5.819 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.748 -22.853 -3.465 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.280 -24.024 -4.655 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.990 -25.252 -2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.110 -25.266 -4.303 1.00 0.00 H new ATOM 52 N ALA A 5 2.727 -20.346 -3.988 1.00 0.00 N ATOM 53 CA ALA A 5 2.396 -19.065 -3.362 1.00 0.00 C ATOM 54 C ALA A 5 2.896 -18.977 -1.915 1.00 0.00 C ATOM 55 O ALA A 5 3.580 -18.016 -1.575 1.00 0.00 O ATOM 56 CB ALA A 5 0.896 -18.800 -3.437 1.00 0.00 C ATOM 0 H ALA A 5 1.915 -20.893 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 5 2.916 -18.289 -3.924 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.672 -17.843 -2.966 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.583 -18.773 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.360 -19.594 -2.918 1.00 0.00 H new ATOM 62 N PRO A 6 2.572 -19.963 -1.036 1.00 0.00 N ATOM 63 CA PRO A 6 3.067 -19.980 0.350 1.00 0.00 C ATOM 64 C PRO A 6 4.580 -19.808 0.436 1.00 0.00 C ATOM 65 O PRO A 6 5.096 -19.195 1.372 1.00 0.00 O ATOM 66 CB PRO A 6 2.670 -21.366 0.848 1.00 0.00 C ATOM 67 CG PRO A 6 1.452 -21.698 0.069 1.00 0.00 C ATOM 68 CD PRO A 6 1.675 -21.112 -1.295 1.00 0.00 C ATOM 0 HA PRO A 6 2.653 -19.159 0.935 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.463 -22.093 0.676 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.469 -21.362 1.919 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.304 -22.776 0.013 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.561 -21.278 0.536 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.133 -21.834 -1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.738 -20.795 -1.753 1.00 0.00 H new ATOM 76 N ALA A 7 5.280 -20.341 -0.555 1.00 0.00 N ATOM 77 CA ALA A 7 6.739 -20.254 -0.606 1.00 0.00 C ATOM 78 C ALA A 7 7.222 -18.815 -0.791 1.00 0.00 C ATOM 79 O ALA A 7 8.398 -18.516 -0.585 1.00 0.00 O ATOM 80 CB ALA A 7 7.283 -21.140 -1.714 1.00 0.00 C ATOM 0 H ALA A 7 4.862 -20.841 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 7 7.120 -20.605 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.370 -21.065 -1.740 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.995 -22.175 -1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.874 -20.817 -2.672 1.00 0.00 H new ATOM 86 N ARG A 8 6.318 -17.937 -1.192 1.00 0.00 N ATOM 87 CA ARG A 8 6.630 -16.519 -1.355 1.00 0.00 C ATOM 88 C ARG A 8 5.650 -15.664 -0.559 1.00 0.00 C ATOM 89 O ARG A 8 5.508 -14.467 -0.807 1.00 0.00 O ATOM 90 CB ARG A 8 6.576 -16.104 -2.828 1.00 0.00 C ATOM 91 CG ARG A 8 6.418 -17.265 -3.783 1.00 0.00 C ATOM 92 CD ARG A 8 5.354 -16.975 -4.824 1.00 0.00 C ATOM 93 NE ARG A 8 5.402 -17.915 -5.942 1.00 0.00 N ATOM 94 CZ ARG A 8 5.339 -17.549 -7.224 1.00 0.00 C ATOM 95 NH1 ARG A 8 5.256 -16.265 -7.550 1.00 0.00 N ATOM 96 NH2 ARG A 8 5.366 -18.466 -8.179 1.00 0.00 N ATOM 0 H ARG A 8 5.352 -18.180 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 8 7.642 -16.361 -0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.746 -15.412 -2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.488 -15.562 -3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.369 -17.466 -4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.152 -18.164 -3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.370 -17.019 -4.357 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.483 -15.960 -5.200 1.00 0.00 H new ATOM 0 HE ARG A 8 5.489 -18.909 -5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.240 -15.553 -6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.208 -15.990 -8.531 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.435 -19.454 -7.935 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.318 -18.184 -9.158 1.00 0.00 H new ATOM 110 N ALA A 9 4.985 -16.283 0.407 1.00 0.00 N ATOM 111 CA ALA A 9 3.932 -15.617 1.168 1.00 0.00 C ATOM 112 C ALA A 9 4.491 -14.896 2.388 1.00 0.00 C ATOM 113 O ALA A 9 3.753 -14.584 3.327 1.00 0.00 O ATOM 114 CB ALA A 9 2.867 -16.619 1.588 1.00 0.00 C ATOM 0 H ALA A 9 5.156 -17.250 0.684 1.00 0.00 H new ATOM 0 HA ALA A 9 3.479 -14.868 0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.089 -16.107 2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.429 -17.077 0.701 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.319 -17.392 2.210 1.00 0.00 H new ATOM 120 N ALA A 10 5.792 -14.640 2.379 1.00 0.00 N ATOM 121 CA ALA A 10 6.443 -13.958 3.487 1.00 0.00 C ATOM 122 C ALA A 10 5.926 -12.529 3.632 1.00 0.00 C ATOM 123 O ALA A 10 5.230 -12.206 4.592 1.00 0.00 O ATOM 124 CB ALA A 10 7.952 -13.961 3.298 1.00 0.00 C ATOM 0 H ALA A 10 6.418 -14.895 1.615 1.00 0.00 H new ATOM 0 HA ALA A 10 6.204 -14.497 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.425 -13.447 4.135 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.311 -14.989 3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.203 -13.449 2.369 1.00 0.00 H new ATOM 130 N ALA A 11 6.250 -11.682 2.666 1.00 0.00 N ATOM 131 CA ALA A 11 5.868 -10.278 2.723 1.00 0.00 C ATOM 132 C ALA A 11 4.799 -9.945 1.684 1.00 0.00 C ATOM 133 O ALA A 11 4.127 -8.915 1.784 1.00 0.00 O ATOM 134 CB ALA A 11 7.090 -9.391 2.526 1.00 0.00 C ATOM 0 H ALA A 11 6.777 -11.942 1.832 1.00 0.00 H new ATOM 0 HA ALA A 11 5.444 -10.088 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.791 -8.344 2.571 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.818 -9.594 3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.538 -9.599 1.554 1.00 0.00 H new ATOM 140 N LYS A 12 4.650 -10.821 0.694 1.00 0.00 N ATOM 141 CA LYS A 12 3.691 -10.615 -0.391 1.00 0.00 C ATOM 142 C LYS A 12 2.277 -10.421 0.148 1.00 0.00 C ATOM 143 O LYS A 12 1.660 -9.387 -0.082 1.00 0.00 O ATOM 144 CB LYS A 12 3.719 -11.797 -1.362 1.00 0.00 C ATOM 145 CG LYS A 12 3.949 -11.389 -2.809 1.00 0.00 C ATOM 146 CD LYS A 12 2.639 -11.290 -3.575 1.00 0.00 C ATOM 147 CE LYS A 12 2.270 -9.844 -3.866 1.00 0.00 C ATOM 148 NZ LYS A 12 1.052 -9.740 -4.714 1.00 0.00 N ATOM 0 H LYS A 12 5.185 -11.687 0.620 1.00 0.00 H new ATOM 0 HA LYS A 12 3.982 -9.709 -0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.506 -12.488 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.775 -12.338 -1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.463 -10.428 -2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.601 -12.116 -3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.722 -11.841 -4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.843 -11.760 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.104 -9.316 -2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.103 -9.351 -4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.786 -8.740 -4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.246 -10.147 -5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.271 -10.261 -4.266 1.00 0.00 H new ATOM 162 N THR A 13 1.782 -11.420 0.868 1.00 0.00 N ATOM 163 CA THR A 13 0.447 -11.384 1.452 1.00 0.00 C ATOM 164 C THR A 13 0.255 -10.179 2.367 1.00 0.00 C ATOM 165 O THR A 13 -0.837 -9.614 2.449 1.00 0.00 O ATOM 166 CB THR A 13 0.200 -12.662 2.258 1.00 0.00 C ATOM 167 OG1 THR A 13 1.337 -13.526 2.130 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.049 -13.373 1.770 1.00 0.00 C ATOM 0 H THR A 13 2.296 -12.279 1.064 1.00 0.00 H new ATOM 0 HA THR A 13 -0.265 -11.305 0.630 1.00 0.00 H new ATOM 0 HB THR A 13 0.053 -12.398 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.881 -13.474 2.944 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.205 -14.278 2.357 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.910 -12.714 1.883 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.930 -13.638 0.719 1.00 0.00 H new ATOM 176 N ALA A 14 1.325 -9.792 3.044 1.00 0.00 N ATOM 177 CA ALA A 14 1.289 -8.658 3.956 1.00 0.00 C ATOM 178 C ALA A 14 1.058 -7.362 3.188 1.00 0.00 C ATOM 179 O ALA A 14 0.164 -6.584 3.515 1.00 0.00 O ATOM 180 CB ALA A 14 2.576 -8.578 4.764 1.00 0.00 C ATOM 0 H ALA A 14 2.234 -10.249 2.979 1.00 0.00 H new ATOM 0 HA ALA A 14 0.459 -8.801 4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.529 -7.724 5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.699 -9.493 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.423 -8.460 4.088 1.00 0.00 H new ATOM 186 N ALA A 15 1.865 -7.140 2.159 1.00 0.00 N ATOM 187 CA ALA A 15 1.716 -5.965 1.310 1.00 0.00 C ATOM 188 C ALA A 15 0.423 -6.039 0.501 1.00 0.00 C ATOM 189 O ALA A 15 -0.196 -5.018 0.192 1.00 0.00 O ATOM 190 CB ALA A 15 2.917 -5.827 0.387 1.00 0.00 C ATOM 0 H ALA A 15 2.630 -7.759 1.892 1.00 0.00 H new ATOM 0 HA ALA A 15 1.664 -5.084 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.793 -4.945 -0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.824 -5.723 0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.996 -6.713 -0.242 1.00 0.00 H new ATOM 196 N ASP A 16 0.009 -7.258 0.181 1.00 0.00 N ATOM 197 CA ASP A 16 -1.201 -7.488 -0.587 1.00 0.00 C ATOM 198 C ASP A 16 -2.430 -7.137 0.241 1.00 0.00 C ATOM 199 O ASP A 16 -3.496 -6.828 -0.297 1.00 0.00 O ATOM 200 CB ASP A 16 -1.258 -8.951 -1.024 1.00 0.00 C ATOM 201 CG ASP A 16 -1.180 -9.113 -2.527 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.257 -8.098 -3.248 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.010 -10.258 -2.999 1.00 0.00 O ATOM 0 H ASP A 16 0.502 -8.110 0.447 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.189 -6.850 -1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.437 -9.497 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.183 -9.399 -0.662 1.00 0.00 H new ATOM 208 N ALA A 17 -2.267 -7.187 1.560 1.00 0.00 N ATOM 209 CA ALA A 17 -3.336 -6.832 2.482 1.00 0.00 C ATOM 210 C ALA A 17 -3.585 -5.330 2.463 1.00 0.00 C ATOM 211 O ALA A 17 -4.729 -4.880 2.458 1.00 0.00 O ATOM 212 CB ALA A 17 -3.000 -7.298 3.891 1.00 0.00 C ATOM 0 H ALA A 17 -1.399 -7.472 2.014 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.248 -7.335 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.810 -7.024 4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.873 -8.381 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.076 -6.823 4.221 1.00 0.00 H new ATOM 218 N LEU A 18 -2.505 -4.556 2.430 1.00 0.00 N ATOM 219 CA LEU A 18 -2.620 -3.104 2.381 1.00 0.00 C ATOM 220 C LEU A 18 -3.162 -2.675 1.030 1.00 0.00 C ATOM 221 O LEU A 18 -3.896 -1.696 0.934 1.00 0.00 O ATOM 222 CB LEU A 18 -1.279 -2.411 2.632 1.00 0.00 C ATOM 223 CG LEU A 18 -0.247 -3.204 3.425 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.143 -2.713 3.073 1.00 0.00 C ATOM 225 CD2 LEU A 18 -0.503 -3.075 4.919 1.00 0.00 C ATOM 0 H LEU A 18 -1.547 -4.907 2.436 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.305 -2.805 3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.843 -2.150 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.470 -1.476 3.159 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.328 -4.259 3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.883 -3.279 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.319 -2.852 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.229 -1.655 3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.245 -3.648 5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.441 -2.026 5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.497 -3.458 5.152 1.00 0.00 H new ATOM 237 N ALA A 19 -2.776 -3.403 -0.014 1.00 0.00 N ATOM 238 CA ALA A 19 -3.323 -3.181 -1.348 1.00 0.00 C ATOM 239 C ALA A 19 -4.846 -3.245 -1.315 1.00 0.00 C ATOM 240 O ALA A 19 -5.526 -2.373 -1.856 1.00 0.00 O ATOM 241 CB ALA A 19 -2.769 -4.198 -2.335 1.00 0.00 C ATOM 0 H ALA A 19 -2.086 -4.152 0.039 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.023 -2.187 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.191 -4.013 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.684 -4.107 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.035 -5.204 -2.009 1.00 0.00 H new ATOM 247 N ALA A 20 -5.376 -4.269 -0.651 1.00 0.00 N ATOM 248 CA ALA A 20 -6.815 -4.419 -0.489 1.00 0.00 C ATOM 249 C ALA A 20 -7.382 -3.315 0.399 1.00 0.00 C ATOM 250 O ALA A 20 -8.435 -2.752 0.104 1.00 0.00 O ATOM 251 CB ALA A 20 -7.139 -5.782 0.096 1.00 0.00 C ATOM 0 H ALA A 20 -4.825 -5.009 -0.216 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.278 -4.337 -1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.218 -5.881 0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.773 -6.561 -0.572 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.659 -5.884 1.069 1.00 0.00 H new ATOM 257 N ALA A 21 -6.675 -3.010 1.483 1.00 0.00 N ATOM 258 CA ALA A 21 -7.092 -1.959 2.410 1.00 0.00 C ATOM 259 C ALA A 21 -7.160 -0.601 1.716 1.00 0.00 C ATOM 260 O ALA A 21 -8.096 0.168 1.925 1.00 0.00 O ATOM 261 CB ALA A 21 -6.149 -1.898 3.603 1.00 0.00 C ATOM 0 H ALA A 21 -5.806 -3.477 1.743 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.093 -2.204 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.473 -1.111 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.160 -2.855 4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.138 -1.684 3.257 1.00 0.00 H new ATOM 267 N LYS A 22 -6.176 -0.323 0.869 1.00 0.00 N ATOM 268 CA LYS A 22 -6.130 0.938 0.144 1.00 0.00 C ATOM 269 C LYS A 22 -7.215 0.969 -0.926 1.00 0.00 C ATOM 270 O LYS A 22 -7.870 1.993 -1.139 1.00 0.00 O ATOM 271 CB LYS A 22 -4.749 1.131 -0.493 1.00 0.00 C ATOM 272 CG LYS A 22 -3.844 2.097 0.261 1.00 0.00 C ATOM 273 CD LYS A 22 -4.084 2.064 1.765 1.00 0.00 C ATOM 274 CE LYS A 22 -3.047 1.217 2.486 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.658 1.605 2.128 1.00 0.00 N ATOM 0 H LYS A 22 -5.400 -0.954 0.668 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.308 1.753 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.253 0.163 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.879 1.493 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.802 1.849 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.009 3.109 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.060 3.080 2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.079 1.668 1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.184 1.316 3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.204 0.167 2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.036 1.464 2.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.326 1.017 1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.639 2.606 1.847 1.00 0.00 H new ATOM 289 N LYS A 23 -7.408 -0.173 -1.577 1.00 0.00 N ATOM 290 CA LYS A 23 -8.440 -0.322 -2.598 1.00 0.00 C ATOM 291 C LYS A 23 -9.806 -0.059 -1.986 1.00 0.00 C ATOM 292 O LYS A 23 -10.645 0.627 -2.567 1.00 0.00 O ATOM 293 CB LYS A 23 -8.392 -1.733 -3.190 1.00 0.00 C ATOM 294 CG LYS A 23 -9.107 -1.871 -4.523 1.00 0.00 C ATOM 295 CD LYS A 23 -9.405 -3.328 -4.839 1.00 0.00 C ATOM 296 CE LYS A 23 -10.845 -3.688 -4.515 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.992 -5.113 -4.109 1.00 0.00 N ATOM 0 H LYS A 23 -6.858 -1.016 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.261 0.399 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.350 -2.027 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.835 -2.429 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.037 -1.304 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.492 -1.443 -5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.210 -3.519 -5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.732 -3.969 -4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.207 -3.045 -3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.471 -3.494 -5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.991 -5.313 -3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.672 -5.729 -4.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.416 -5.294 -3.262 1.00 0.00 H new ATOM 311 N THR A 24 -9.999 -0.601 -0.795 1.00 0.00 N ATOM 312 CA THR A 24 -11.211 -0.430 -0.047 1.00 0.00 C ATOM 313 C THR A 24 -11.421 1.029 0.361 1.00 0.00 C ATOM 314 O THR A 24 -12.515 1.570 0.210 1.00 0.00 O ATOM 315 CB THR A 24 -11.144 -1.300 1.204 1.00 0.00 C ATOM 316 OG1 THR A 24 -10.990 -2.681 0.845 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.375 -1.118 2.042 1.00 0.00 C ATOM 0 H THR A 24 -9.303 -1.178 -0.323 1.00 0.00 H new ATOM 0 HA THR A 24 -12.049 -0.725 -0.678 1.00 0.00 H new ATOM 0 HB THR A 24 -10.278 -0.991 1.789 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.049 -2.862 0.638 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.307 -1.747 2.929 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.459 -0.074 2.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.254 -1.401 1.463 1.00 0.00 H new ATOM 325 N ALA A 25 -10.367 1.653 0.879 1.00 0.00 N ATOM 326 CA ALA A 25 -10.427 3.049 1.304 1.00 0.00 C ATOM 327 C ALA A 25 -10.930 3.937 0.173 1.00 0.00 C ATOM 328 O ALA A 25 -11.830 4.764 0.362 1.00 0.00 O ATOM 329 CB ALA A 25 -9.058 3.517 1.777 1.00 0.00 C ATOM 0 H ALA A 25 -9.457 1.212 1.015 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.129 3.124 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.118 4.559 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.734 2.903 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.340 3.424 0.962 1.00 0.00 H new ATOM 335 N ALA A 26 -10.349 3.745 -1.003 1.00 0.00 N ATOM 336 CA ALA A 26 -10.746 4.496 -2.188 1.00 0.00 C ATOM 337 C ALA A 26 -12.169 4.140 -2.604 1.00 0.00 C ATOM 338 O ALA A 26 -12.967 5.015 -2.950 1.00 0.00 O ATOM 339 CB ALA A 26 -9.774 4.233 -3.328 1.00 0.00 C ATOM 0 H ALA A 26 -9.598 3.073 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.721 5.559 -1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.082 4.800 -4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.772 4.541 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.771 3.169 -3.565 1.00 0.00 H new ATOM 345 N ASP A 27 -12.482 2.852 -2.541 1.00 0.00 N ATOM 346 CA ASP A 27 -13.799 2.352 -2.921 1.00 0.00 C ATOM 347 C ASP A 27 -14.890 2.950 -2.049 1.00 0.00 C ATOM 348 O ASP A 27 -15.886 3.465 -2.552 1.00 0.00 O ATOM 349 CB ASP A 27 -13.856 0.831 -2.802 1.00 0.00 C ATOM 350 CG ASP A 27 -14.941 0.238 -3.678 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.003 0.590 -4.875 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.743 -0.574 -3.170 1.00 0.00 O ATOM 0 H ASP A 27 -11.836 2.128 -2.227 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.966 2.647 -3.957 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.891 0.408 -3.082 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.036 0.554 -1.763 1.00 0.00 H new ATOM 357 N ALA A 28 -14.677 2.896 -0.742 1.00 0.00 N ATOM 358 CA ALA A 28 -15.668 3.353 0.223 1.00 0.00 C ATOM 359 C ALA A 28 -15.966 4.834 0.047 1.00 0.00 C ATOM 360 O ALA A 28 -17.105 5.266 0.193 1.00 0.00 O ATOM 361 CB ALA A 28 -15.197 3.068 1.640 1.00 0.00 C ATOM 0 H ALA A 28 -13.819 2.537 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.592 2.803 0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.948 3.415 2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.048 1.996 1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.257 3.589 1.823 1.00 0.00 H new ATOM 367 N ALA A 29 -14.938 5.604 -0.287 1.00 0.00 N ATOM 368 CA ALA A 29 -15.092 7.039 -0.476 1.00 0.00 C ATOM 369 C ALA A 29 -15.834 7.343 -1.774 1.00 0.00 C ATOM 370 O ALA A 29 -16.671 8.247 -1.830 1.00 0.00 O ATOM 371 CB ALA A 29 -13.732 7.719 -0.472 1.00 0.00 C ATOM 0 H ALA A 29 -13.990 5.258 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.684 7.430 0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.861 8.792 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.237 7.536 0.482 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.122 7.317 -1.281 1.00 0.00 H new ATOM 377 N ALA A 30 -15.540 6.572 -2.811 1.00 0.00 N ATOM 378 CA ALA A 30 -16.135 6.793 -4.121 1.00 0.00 C ATOM 379 C ALA A 30 -17.569 6.280 -4.172 1.00 0.00 C ATOM 380 O ALA A 30 -18.442 6.897 -4.783 1.00 0.00 O ATOM 381 CB ALA A 30 -15.289 6.132 -5.196 1.00 0.00 C ATOM 0 H ALA A 30 -14.891 5.786 -2.770 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.164 7.867 -4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.743 6.303 -6.172 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.286 6.558 -5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.231 5.060 -5.006 1.00 0.00 H new ATOM 387 N ALA A 31 -17.811 5.158 -3.517 1.00 0.00 N ATOM 388 CA ALA A 31 -19.126 4.541 -3.511 1.00 0.00 C ATOM 389 C ALA A 31 -19.967 5.047 -2.343 1.00 0.00 C ATOM 390 O ALA A 31 -20.960 4.425 -1.962 1.00 0.00 O ATOM 391 CB ALA A 31 -18.996 3.027 -3.455 1.00 0.00 C ATOM 0 H ALA A 31 -17.108 4.652 -2.978 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.635 4.818 -4.435 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.989 2.576 -3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.442 2.677 -4.326 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.464 2.741 -2.548 1.00 0.00 H new ATOM 397 N ALA A 32 -19.566 6.171 -1.769 1.00 0.00 N ATOM 398 CA ALA A 32 -20.318 6.778 -0.684 1.00 0.00 C ATOM 399 C ALA A 32 -21.245 7.861 -1.222 1.00 0.00 C ATOM 400 O ALA A 32 -21.110 9.034 -0.882 1.00 0.00 O ATOM 401 CB ALA A 32 -19.375 7.347 0.365 1.00 0.00 C ATOM 0 H ALA A 32 -18.724 6.680 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.928 6.009 -0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.956 7.798 1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.755 6.547 0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.738 8.105 -0.091 1.00 0.00 H new ATOM 407 N ALA A 33 -22.172 7.465 -2.090 1.00 0.00 N ATOM 408 CA ALA A 33 -23.148 8.399 -2.639 1.00 0.00 C ATOM 409 C ALA A 33 -24.031 8.957 -1.529 1.00 0.00 C ATOM 410 O ALA A 33 -24.040 10.160 -1.271 1.00 0.00 O ATOM 411 CB ALA A 33 -23.996 7.718 -3.704 1.00 0.00 C ATOM 0 H ALA A 33 -22.267 6.507 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 33 -22.612 9.227 -3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -24.719 8.429 -4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -23.353 7.364 -4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -24.524 6.873 -3.263 1.00 0.00 H new ATOM 417 N ALA A 34 -24.761 8.067 -0.879 1.00 0.00 N ATOM 418 CA ALA A 34 -25.588 8.429 0.259 1.00 0.00 C ATOM 419 C ALA A 34 -25.364 7.443 1.395 1.00 0.00 C ATOM 420 O ALA A 34 -26.289 6.767 1.848 1.00 0.00 O ATOM 421 CB ALA A 34 -27.055 8.476 -0.138 1.00 0.00 C ATOM 0 H ALA A 34 -24.797 7.077 -1.124 1.00 0.00 H new ATOM 0 HA ALA A 34 -25.303 9.424 0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -27.658 8.749 0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -27.195 9.216 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -27.365 7.496 -0.502 1.00 0.00 H new ATOM 427 N ALA A 35 -24.121 7.357 1.841 1.00 0.00 N ATOM 428 CA ALA A 35 -23.750 6.429 2.897 1.00 0.00 C ATOM 429 C ALA A 35 -23.609 7.159 4.221 1.00 0.00 C ATOM 430 O ALA A 35 -23.182 8.331 4.208 1.00 0.00 O ATOM 431 CB ALA A 35 -22.457 5.708 2.547 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.934 6.567 5.268 1.00 0.00 O ATOM 0 H ALA A 35 -23.349 7.921 1.486 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.542 5.686 2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.196 5.018 3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -22.590 5.152 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.657 6.437 2.421 1.00 0.00 H new TER 438 ALA A 35